Ab initio Cl studies on ground and excited states of thioborine, HBS
โ Scribed by F Grein
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 665 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Using mainly CASSCF/cc-pVTZ ab initio methods we have computed the ground X 33(-and several excited states of the NLi species. In particular, we calculated full potential energy curves of the X 3`y-, 5~ (dissociative), A3I], a IA, b ~E +, B 3E , c n H, C 3H and d 1H states. For six of these states t
Ab initio SCF and SCF-CI calculations have been performed to investigate substituent effects on ground-and excited-state properties of 4-R-pyrimidines, and to compare these with substituent effects in 2-and 4-R-pyridines, with R including the 7r donating and u withdrawing groups CH3, NH2, OH, F, and